Cas no 50439-02-6 (2-(3,4-Dimethyl-β-oxophenethyl)benzoic acid)
50439-02-6 structure
Product Name:2-(3,4-Dimethyl-β-oxophenethyl)benzoic acid
CAS No:50439-02-6
MF:C17H16O3
MW:268.307145118713
CID:2185481
PubChem ID:3039333
Update Time:2025-04-21
2-(3,4-Dimethyl-β-oxophenethyl)benzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 2-(3,4-Dimethyl-β-oxophenethyl)benzoic acid
- 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]benzoic acid
- DTXCID50120964
- 50439-02-6
- o-Toluic acid, alpha-(3,4-dimethylbenzoyl)-
- 2-(3,4-Dimethyl-beta-oxophenethyl)benzoic acid
- Acide (dimethyl-3'4' benzoyl) alpha-orthotoluique [French]
- DTXSID20198473
- BRN 2654023
- alpha-(3,4-Dimethylbenzoyl)-o-toluic acid
- Acide (dimethyl-3'4' benzoyl) alpha-orthotoluique
- DB-260000
- F 1272
- Benzoic acid, 2-(2-(3,4-dimethylphenyl)-2-oxoethyl)-
-
- Inchi： 1S/C17H16O3/c1-11-7-8-14(9-12(11)2)16(18)10-13-5-3-4-6-15(13)17(19)20/h3-9H,10H2,1-2H3,(H,19,20)
- InChI Key： ZOOUBGRVRUUFQX-UHFFFAOYSA-N
- SMILES： O=C(C1C=CC(C)=C(C)C=1)CC1C=CC=CC=1C(=O)O
Computed Properties
- Exact Mass: 268.109944368Da
- Monoisotopic Mass: 268.109944368Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 20
- Rotatable Bond Count: 4
- Complexity: 363
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.5
- Topological Polar Surface Area: 54.4?2
2-(3,4-Dimethyl-β-oxophenethyl)benzoic acid Related Literature
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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